4-[2,4-dioxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-pyrimidin-6-yl]butyl 2-methylpropanoate

C18H21F5N2O4S — CID 169034364

IUPAC4-[2,4-dioxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-pyrimidin-6-yl]butyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCc1cc(=O)n(-c2ccc(S(F)(F)(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C18H21F5N2O4S/c1-12(2)17(27)29-10-4-3-5-13-11-16(26)25(18(28)24-13)14-6-8-15(9-7-14)30(19,20,21,22)23/h6-9,11-12H,3-5,10H2,1-2H3,(H,24,28)
InChIKeyNWKJMKPKQUNXEU-UHFFFAOYSA-N
MW456.43 g/mol
LogP4.71
Rot. Bonds8

About 4-[2,4-dioxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-pyrimidin-6-yl]butyl 2-methylpropanoate

4-[2,4-dioxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-pyrimidin-6-yl]butyl 2-methylpropanoate (PubChem CID 169034364) has the molecular formula C18H21F5N2O4S and a molecular weight of 456.43 g/mol. Its IUPAC name is 4-[2,4-dioxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-pyrimidin-6-yl]butyl 2-methylpropanoate.

Molecular Properties

Compound Name4-[2,4-dioxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-pyrimidin-6-yl]butyl 2-methylpropanoate
PubChem CID169034364
Molecular FormulaC18H21F5N2O4S
Molecular Weight456.43 g/mol
Exact Mass456.11
IUPAC Name4-[2,4-dioxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-pyrimidin-6-yl]butyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCc1cc(=O)n(-c2ccc(S(F)(F)(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C18H21F5N2O4S/c1-12(2)17(27)29-10-4-3-5-13-11-16(26)25(18(28)24-13)14-6-8-15(9-7-14)30(19,20,21,22)23/h6-9,11-12H,3-5,10H2,1-2H3,(H,24,28)
InChIKeyNWKJMKPKQUNXEU-UHFFFAOYSA-N
XLogP4.71
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2,6-dioxo-3-phenylpyrimidin-1-yl)hexyl 2-methylpropanoate
CID 169034373
3-(2,3-dioxo-4H-quinoxalin-1-yl)propyl 2-methylpropanoate
CID 163261574
8-aminooctyl 2-methylpropanoate
CID 88886116
2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)ethyl 2-methylpropanoate
CID 129046962
4-(3-ethoxy-2-fluorophenyl)butyl 2-methylpropanoate
CID 158462804
2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylpropanoate
CID 176791434
6-methoxyhexyl 2-methylpropanoate
CID 135199835
16-hydroxyhexadecyl 2-methylpropanoate
CID 134918438
12-hydroxydodecyl 2-methylpropanoate
CID 15120440
4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylpropanoate
CID 130296599
3-aminopropyl 2-methylpropanoate
CID 59078098
4-[(5-benzyl-2,4-dioxo-3-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2-methylbutanoate
CID 163928697

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dioxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-pyrimidin-6-yl]butyl 2-methylpropanoate?
The IUPAC name of 4-[2,4-dioxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-pyrimidin-6-yl]butyl 2-methylpropanoate (CID 169034364) is 4-[2,4-dioxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-pyrimidin-6-yl]butyl 2-methylpropanoate.
What is the SMILES notation for 4-[2,4-dioxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-pyrimidin-6-yl]butyl 2-methylpropanoate?
The canonical SMILES for 4-[2,4-dioxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-pyrimidin-6-yl]butyl 2-methylpropanoate is CC(C)C(=O)OCCCCc1cc(=O)n(-c2ccc(S(F)(F)(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of 4-[2,4-dioxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-pyrimidin-6-yl]butyl 2-methylpropanoate?
The InChIKey is NWKJMKPKQUNXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F5N2O4S/c1-12(2)17(27)29-10-4-3-5-13-11-16(26)25(18(28)24-13)14-6-8-15(9-7-14)30(19,20,21,22)23/h6-9,11-12H,3-5,10H2,1-2H3,(H,24,28).
What are the key properties of 4-[2,4-dioxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-pyrimidin-6-yl]butyl 2-methylpropanoate?
4-[2,4-dioxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-pyrimidin-6-yl]butyl 2-methylpropanoate has a molecular weight of 456.43 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dioxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1H-pyrimidin-6-yl]butyl 2-methylpropanoate is sourced from PubChem (CID 169034364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).